5-[(E)-2-(4-chlorophenyl)ethenyl]-3-(4-methoxyphenyl)sulfonyl-1,3-oxazolidine-2-thione

C18H16ClNO4S2 — CID 134716420

IUPAC5-[(E)-2-(4-chlorophenyl)ethenyl]-3-(4-methoxyphenyl)sulfonyl-1,3-oxazolidine-2-thione
SMILESCOc1ccc(S(=O)(=O)N2CC(/C=C/c3ccc(Cl)cc3)OC2=S)cc1
InChIInChI=1S/C18H16ClNO4S2/c1-23-15-8-10-17(11-9-15)26(21,22)20-12-16(24-18(20)25)7-4-13-2-5-14(19)6-3-13/h2-11,16H,12H2,1H3/b7-4+
InChIKeySXJNTNDKXCRQOB-QPJJXVBHSA-N
MW409.92 g/mol
LogP3.74
Rot. Bonds5

About 5-[(E)-2-(4-chlorophenyl)ethenyl]-3-(4-methoxyphenyl)sulfonyl-1,3-oxazolidine-2-thione

5-[(E)-2-(4-chlorophenyl)ethenyl]-3-(4-methoxyphenyl)sulfonyl-1,3-oxazolidine-2-thione (PubChem CID 134716420) has the molecular formula C18H16ClNO4S2 and a molecular weight of 409.92 g/mol. Its IUPAC name is 5-[(E)-2-(4-chlorophenyl)ethenyl]-3-(4-methoxyphenyl)sulfonyl-1,3-oxazolidine-2-thione.

Molecular Properties

Compound Name5-[(E)-2-(4-chlorophenyl)ethenyl]-3-(4-methoxyphenyl)sulfonyl-1,3-oxazolidine-2-thione
PubChem CID134716420
Molecular FormulaC18H16ClNO4S2
Molecular Weight409.92 g/mol
Exact Mass409.02
IUPAC Name5-[(E)-2-(4-chlorophenyl)ethenyl]-3-(4-methoxyphenyl)sulfonyl-1,3-oxazolidine-2-thione
SMILESCOc1ccc(S(=O)(=O)N2CC(/C=C/c3ccc(Cl)cc3)OC2=S)cc1
InChIInChI=1S/C18H16ClNO4S2/c1-23-15-8-10-17(11-9-15)26(21,22)20-12-16(24-18(20)25)7-4-13-2-5-14(19)6-3-13/h2-11,16H,12H2,1H3/b7-4+
InChIKeySXJNTNDKXCRQOB-QPJJXVBHSA-N
XLogP3.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(E)-2-phenylethenyl]-3-(4-phenylmethoxyphenyl)sulfonyl-1,3-oxazolidine-2-thione
CID 134716508
(E)-3-(4-chlorophenyl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]prop-2-en-1-one
CID 90593471
3-(4-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)sulfonylazetidine
CID 90595223
(2R,5R)-1,4-bis[(4-methoxyphenyl)sulfonyl]-2,5-dimethylpiperazine
CID 1294264
(2S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-2,3-dihydropyran-6-one
CID 91990026
1-(4-chlorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1160819
1-chloro-4-methoxybenzene;sulfuryl dichloride
CID 87177696
(2R)-1-(4-methoxyphenyl)sulfonyl-2-[(E)-2-phenylethenyl]-2,3-dihydropyridin-4-one
CID 102357332
ethyl 6-chloro-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 3773237
(2R)-N-(4-chlorophenyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080958
4-(4-methoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 2851611
1-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 12536368

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(4-chlorophenyl)ethenyl]-3-(4-methoxyphenyl)sulfonyl-1,3-oxazolidine-2-thione?
The IUPAC name of 5-[(E)-2-(4-chlorophenyl)ethenyl]-3-(4-methoxyphenyl)sulfonyl-1,3-oxazolidine-2-thione (CID 134716420) is 5-[(E)-2-(4-chlorophenyl)ethenyl]-3-(4-methoxyphenyl)sulfonyl-1,3-oxazolidine-2-thione.
What is the SMILES notation for 5-[(E)-2-(4-chlorophenyl)ethenyl]-3-(4-methoxyphenyl)sulfonyl-1,3-oxazolidine-2-thione?
The canonical SMILES for 5-[(E)-2-(4-chlorophenyl)ethenyl]-3-(4-methoxyphenyl)sulfonyl-1,3-oxazolidine-2-thione is COc1ccc(S(=O)(=O)N2CC(/C=C/c3ccc(Cl)cc3)OC2=S)cc1.
What is the InChIKey of 5-[(E)-2-(4-chlorophenyl)ethenyl]-3-(4-methoxyphenyl)sulfonyl-1,3-oxazolidine-2-thione?
The InChIKey is SXJNTNDKXCRQOB-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H16ClNO4S2/c1-23-15-8-10-17(11-9-15)26(21,22)20-12-16(24-18(20)25)7-4-13-2-5-14(19)6-3-13/h2-11,16H,12H2,1H3/b7-4+.
What are the key properties of 5-[(E)-2-(4-chlorophenyl)ethenyl]-3-(4-methoxyphenyl)sulfonyl-1,3-oxazolidine-2-thione?
5-[(E)-2-(4-chlorophenyl)ethenyl]-3-(4-methoxyphenyl)sulfonyl-1,3-oxazolidine-2-thione has a molecular weight of 409.92 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(4-chlorophenyl)ethenyl]-3-(4-methoxyphenyl)sulfonyl-1,3-oxazolidine-2-thione is sourced from PubChem (CID 134716420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).